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	hartrees
Energy at 0K	-37.457147
Energy at 298.15K	-37.458039
HF Energy	-37.457147
Nuclear repulsion energy	26.731761

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1233	1191	116.38
2	A'	480	464	166.54
3	A'	292	282	5.50

Atom	x (Å)	y (Å)
P1	0.000	0.854
O2	1.492	0.872
Cl3	-0.702	-1.164

	P1	O2	Cl3
P1		1.4922	2.1367
O2	1.4922		2.9934
Cl3	2.1367	2.9934

Number	Element	Mulliken
1	P	0.439
2	O	-0.277
3	Cl	-0.163

All results from a given calculation for OPCl (Phosphorus oxychloride)

using model chemistry: B3LYP/CEP-31G*

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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You are here: Calculated > Energy > Optimized > Energy

	x	y	z	Total
	-1.602	1.223	0.000	2.015
CHELPG
AIM
ESP

	x	y	z
x	4.815	1.669	0.000
y	1.669	6.617	0.000
z	0.000	0.000	2.945

<r²>	52.921
(<r²>)^1/2	7.275